N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline

C14H12ClNS — CID 114082603

IUPACN-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(C)c2csc(Cl)c2)c1
InChIInChI=1S/C14H12ClNS/c1-3-11-5-4-6-13(7-11)16-10(2)12-8-14(15)17-9-12/h1,4-10,16H,2H3
InChIKeyNBHHGLPTYSJLGW-UHFFFAOYSA-N
MW261.78 g/mol
LogP4.56
Rot. Bonds3

About N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline

N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline (PubChem CID 114082603) has the molecular formula C14H12ClNS and a molecular weight of 261.78 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline
PubChem CID114082603
Molecular FormulaC14H12ClNS
Molecular Weight261.78 g/mol
Exact Mass261.04
IUPAC NameN-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(C)c2csc(Cl)c2)c1
InChIInChI=1S/C14H12ClNS/c1-3-11-5-4-6-13(7-11)16-10(2)12-8-14(15)17-9-12/h1,4-10,16H,2H3
InChIKeyNBHHGLPTYSJLGW-UHFFFAOYSA-N
XLogP4.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
CID 43189637
N-[1-(5-chlorothiophen-3-yl)ethyl]-4-fluoroaniline
CID 102976781
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43101198
2,6-dibromo-N-[1-(5-chlorothiophen-3-yl)ethyl]aniline
CID 114082819
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline
CID 43755518
N-[3-[1-(5-chlorothiophen-3-yl)ethylamino]phenyl]-2-methoxyacetamide
CID 102976816
N-[1-(5-chlorothiophen-3-yl)ethyl]-3,5-difluoroaniline
CID 114082630
3-ethynyl-N-(4-propan-2-ylphenyl)aniline
CID 155290560
N-[1-(5-chlorothiophen-3-yl)ethyl]-3-(5-methyltetrazol-1-yl)aniline
CID 102976943
3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide
CID 43755444

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline?
The IUPAC name of N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline (CID 114082603) is N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline.
What is the SMILES notation for N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline?
The canonical SMILES for N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline is C#Cc1cccc(NC(C)c2csc(Cl)c2)c1.
What is the InChIKey of N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline?
The InChIKey is NBHHGLPTYSJLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNS/c1-3-11-5-4-6-13(7-11)16-10(2)12-8-14(15)17-9-12/h1,4-10,16H,2H3.
What are the key properties of N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline?
N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline has a molecular weight of 261.78 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline is sourced from PubChem (CID 114082603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).